ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 63465
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: c1ncc2c(c(C(=O)OCC)c[nH]2)c1Cl
• Canonical SMILES: CCOC(=O)c1c[nH]c2c1c(Cl)cnc2
• InChI: InChI=1S/C10H9ClN2O2/c1-2-15-10(14)6-3-13-8-5-12-4-7(11)9(6)8/h3-5,13H,2H2,1H3
• InChIKey: BDJGZEWHTDMFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
• Synonyms: Ethyl 4-chloro-6-azaindole-3-carboxylate

Database IDs

• CAS Number: 1234616-12-6
• MDL Number: MFCD17214393
• PubChem SID: 162029204
• PubChem CID: 66521677

CALCULATED PROPERTIES

• Acid pKa: 9.535974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8176967
• LogD (pH = 7.4): 1.8156074
• Log P: 1.818665
• Molar Refractivity: 56.5663 cm^3
• Polarizability: 22.823399 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%